2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

C13H8BrFN4O2 — CID 60968029

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cc(F)ccc1Br
InChIInChI=1S/C13H8BrFN4O2/c14-12-2-1-10(15)3-9(12)6-17-13-8(5-16)4-11(7-18-13)19(20)21/h1-4,7H,6H2,(H,17,18)
InChIKeyIMHMTJTUVFFZKJ-UHFFFAOYSA-N
MW351.14 g/mol
LogP3.38
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile

2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (PubChem CID 60968029) has the molecular formula C13H8BrFN4O2 and a molecular weight of 351.14 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
PubChem CID60968029
Molecular FormulaC13H8BrFN4O2
Molecular Weight351.14 g/mol
Exact Mass349.98
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cnc1NCc1cc(F)ccc1Br
InChIInChI=1S/C13H8BrFN4O2/c14-12-2-1-10(15)3-9(12)6-17-13-8(5-16)4-11(7-18-13)19(20)21/h1-4,7H,6H2,(H,17,18)
InChIKeyIMHMTJTUVFFZKJ-UHFFFAOYSA-N
XLogP3.38
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
2-[(4-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678662
2-[(4-hydroxyphenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 115618350
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-5-nitropyridine-3-carbonitrile
CID 62099209
5-nitro-2-(pyridin-3-ylmethylamino)pyridine-3-carbonitrile
CID 55021305
2-[(3-chlorophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60678575
5-nitro-2-(1,3-thiazol-5-ylmethylamino)pyridine-3-carbonitrile
CID 113428816
5-nitro-2-(propylamino)pyridine-3-carbonitrile
CID 25197726
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968
5-[(2-bromo-5-fluorophenyl)methylamino]pyridine-2-carbonitrile
CID 79839122

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile (CID 60968029) is 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cnc1NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
The InChIKey is IMHMTJTUVFFZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4O2/c14-12-2-1-10(15)3-9(12)6-17-13-8(5-16)4-11(7-18-13)19(20)21/h1-4,7H,6H2,(H,17,18).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile?
2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile has a molecular weight of 351.14 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]-5-nitropyridine-3-carbonitrile is sourced from PubChem (CID 60968029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).